Information card for entry 4036109

Structure parameters

• Formula: C51 H78 Br2 N10 O8
• Calculated formula: C51 H77 Br2 N10 O8
• SMILES: Brc1cc2Cn3c4nc(c3C)C(=O)N[C@H](C(=O)N[C@H](c3n(c(c(n3)C(=O)N[C@H](C(=O)N[C@H]4C(C)C)C(C)C)C)Cc3cc(Br)cc(/N=N/c(c1)c2)c3)C(C)C)C(C)C.OC(C)C.OC(C)C.OC(C)C.O
• Title of publication: Light and chemically driven molecular machines showing a unidirectional four-state switching cycle.
• Authors of publication: Haberhauer, Gebhard; Burkhart, Christoph; Woitschetzki, Sascha; Wölper, Christoph
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 3
• Pages of publication: 1887 - 1895
• a: 11.2837 ± 0.0006 Å
• b: 18.9703 ± 0.0009 Å
• c: 26.4631 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5664.6 ± 0.5 ų
• Cell temperature: 180 ± 1 K
• Ambient diffraction temperature: 180 ± 1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No